1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide

C21H30IN3O2 — CID 110974096

IUPAC1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCOc1ccccc1-c1ccccc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-3-22-21(23-14-9-16-25-2)24-15-17-26-20-13-8-7-12-19(20)18-10-5-4-6-11-18;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyACHOTAPSKQDTSU-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.94
Rot. Bonds10

About 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 110974096) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID110974096
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCOc1ccccc1-c1ccccc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-3-22-21(23-14-9-16-25-2)24-15-17-26-20-13-8-7-12-19(20)18-10-5-4-6-11-18;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyACHOTAPSKQDTSU-UHFFFAOYSA-N
XLogP3.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111548019
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973285
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968513
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111787284
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-ethyl-3-(3-methoxypropyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110974626
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111544687

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide (CID 110974096) is 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOC)NCCOc1ccccc1-c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is ACHOTAPSKQDTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-3-22-21(23-14-9-16-25-2)24-15-17-26-20-13-8-7-12-19(20)18-10-5-4-6-11-18;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110974096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).